MMsINC Database Search


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MMsINC code: MMs02350917

Type: Neutral
Formula: C₁₁H₁₂O₄

SMILES:

OC(=O)Cc1ccccc1CCC(O)=O

InChI:

InChI=1/C11H12O4/c12-10(13)6-5-8-3-1-2-4-9(8)7-11(14)15/h1-4H,5-7H2,(H,12,13)(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0939 kcal/mol

Physical Properties
Molecular Weight: 208.213 g/mol	logS: -1.32854	SlogP: 1.33084	Reactive groups: 0

Topological Properties
Globularity: 0.148878	Sterimol/B1: 2.41474	Sterimol/B2: 2.91689	Sterimol/B3: 3.36414
Sterimol/B4: 7.72029	Sterimol/L: 12.1394

Surface and Volume Properties
Accessible surface: 408.519	Positive charged surface: 236.163	Negative charged surface: 172.356	Volume: 193.375
Hydrophobic surface: 222.69	Hydrophilic surface: 185.829

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02350918
NCID-ZINC01727327